4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile

C25H24ClFN4O2 — CID 58289121

IUPAC4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C
InChIInChI=1S/C25H24ClFN4O2/c1-4-33-24-13-23-20(11-16(24)10-19(32)6-5-9-31(2)3)25(17(14-28)15-29-23)30-18-7-8-22(27)21(26)12-18/h5-8,11-13,15H,4,9-10H2,1-3H3,(H,29,30)/b6-5+
InChIKeyVVSPMKZJEWACBW-AATRIKPKSA-N
MW466.94 g/mol
LogP5.27
Rot. Bonds9

About 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile (PubChem CID 58289121) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
PubChem CID58289121
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C
InChIInChI=1S/C25H24ClFN4O2/c1-4-33-24-13-23-20(11-16(24)10-19(32)6-5-9-31(2)3)25(17(14-28)15-29-23)30-18-7-8-22(27)21(26)12-18/h5-8,11-13,15H,4,9-10H2,1-3H3,(H,29,30)/b6-5+
InChIKeyVVSPMKZJEWACBW-AATRIKPKSA-N
XLogP5.27
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile (CID 58289121) is 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?
The InChIKey is VVSPMKZJEWACBW-AATRIKPKSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-4-33-24-13-23-20(11-16(24)10-19(32)6-5-9-31(2)3)25(17(14-28)15-29-23)30-18-7-8-22(27)21(26)12-18/h5-8,11-13,15H,4,9-10H2,1-3H3,(H,29,30)/b6-5+.
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile has a molecular weight of 466.94 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 58289121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).